1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid

C15H31NO4S — CID 87853603

IUPAC1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-13(2)15(17)14(12-16)21(18,19)20/h13-14H,3-12,16H2,1-2H3,(H,18,19,20)
InChIKeySCVDTXGICQLBLH-UHFFFAOYSA-N
MW321.48 g/mol
LogP2.94
Rot. Bonds13

About 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid

1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid (PubChem CID 87853603) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid
PubChem CID87853603
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Name1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid
SMILESCCCCCCCCCCC(C)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-13(2)15(17)14(12-16)21(18,19)20/h13-14H,3-12,16H2,1-2H3,(H,18,19,20)
InChIKeySCVDTXGICQLBLH-UHFFFAOYSA-N
XLogP2.94
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid?
The IUPAC name of 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid (CID 87853603) is 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid?
The canonical SMILES for 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid is CCCCCCCCCCC(C)C(=O)C(CN)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid?
The InChIKey is SCVDTXGICQLBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4S/c1-3-4-5-6-7-8-9-10-11-13(2)15(17)14(12-16)21(18,19)20/h13-14H,3-12,16H2,1-2H3,(H,18,19,20).
What are the key properties of 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid?
1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid has a molecular weight of 321.48 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-3-oxotetradecane-2-sulfonic acid is sourced from PubChem (CID 87853603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).